N-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

C20H22N4O2 — CID 46906232

IUPACN-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESNCCNC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc(O)c2)N1
InChIInChI=1S/C20H22N4O2/c21-8-9-22-20(26)17-11-15-14-6-1-2-7-16(14)23-19(15)18(24-17)12-4-3-5-13(25)10-12/h1-7,10,17-18,23-25H,8-9,11,21H2,(H,22,26)
InChIKeyQCKCFJTWKWDFDH-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.55
Rot. Bonds4

About N-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

N-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 46906232) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID46906232
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESNCCNC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc(O)c2)N1
InChIInChI=1S/C20H22N4O2/c21-8-9-22-20(26)17-11-15-14-6-1-2-7-16(14)23-19(15)18(24-17)12-4-3-5-13(25)10-12/h1-7,10,17-18,23-25H,8-9,11,21H2,(H,22,26)
InChIKeyQCKCFJTWKWDFDH-UHFFFAOYSA-N
XLogP1.55
TPSA103.17 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 46906232) is N-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is NCCNC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc(O)c2)N1.
What is the InChIKey of N-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is QCKCFJTWKWDFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c21-8-9-22-20(26)17-11-15-14-6-1-2-7-16(14)23-19(15)18(24-17)12-4-3-5-13(25)10-12/h1-7,10,17-18,23-25H,8-9,11,21H2,(H,22,26).
What are the key properties of N-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
N-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 1.55, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 46906232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).